CID 3022604

1-(2-isocyanatoethyl)naphthalene

Structural Information

Molecular Formula
C13H11NO
SMILES
C1=CC=C2C(=C1)C=CC=C2CCN=C=O
InChI
InChI=1S/C13H11NO/c15-10-14-9-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-9H2
InChIKey
PUZZJOQLEUZSGS-UHFFFAOYSA-N
Compound name
1-(2-isocyanatoethyl)naphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

415
Patents

197.08406 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.091336 140.3
[M+Na]+ 220.073278 148.6
[M-H]- 196.076784 146.2
[M+NH4]+ 215.117883 161.1
[M+K]+ 236.047218 145.1
[M+H-H2O]+ 180.081320 133.5
[M+HCOO]- 242.082261 166.6
[M+CH3COO]- 256.097911 189.1
[M+Na-2H]- 218.058726 149.8
[M]+ 197.08351142 141.9
[M]- 197.08460858 141.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe